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BDBM722756

E3L035957
Internal ID: BDB035957
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035957/BDB035957.sdf
Basic Properties
Compound ID
E3L035957
Internal ID
BDB035957
Molecular formula
C22H19N5O6S
Molecular weight
481.490000
Exact mass
481.105604
XLogP
2.6972
TPSA
141.5000
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 127.00000000 nM
1 activity record(s) imported
InChIKey
DLSITKXZPIRAHU-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cc(C#N)cn3)c3c(c12)OCC3
Aliases
BDBM722756 (preferred) N-[4-[(4-cyanopyrazol-1-yl)methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]-2,6-dimethoxybenzenesulfonamide (source_name) BDBM722756 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM722756 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722756 Open - 10.7270/Q2348QZ6
PubChem CID170065151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cc(C#N)cn3)c3c(c12)OCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035957/BDB035957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035957/BDB035957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035957/BDB035957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035957/BDB035957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035957/BDB035957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722756 IC50 127 nM Moderate DOI: 10.7270/Q2348QZ6 1